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At least 955 records · Page 53

Exploring the energy landscape of RBMs: reciprocal space insights into bosons, hierarchical learning and symmetry breaking

Deep generative models have become ubiquitous due to their ability to learn and sample from complex distributions. Despite the proliferation of various frameworks, the relationships among these models remain largely unexplored, a gap that hinders the development of a unified theory of AI learning. In this work, we address two central challenges: clarifying the connections between different deep generative models and deepening our understanding of their learning mechanisms. We focus on Restricted Boltzmann Machines (RBMs), a class of generative models known for their universal approximation capabilities for discrete distributions. By introducing a reciprocal space formulation for RBMs, we reveal a connection between these models, diffusion processes, and systems of coupled bosons. Our analysis shows that at initialization, the RBM operates at a saddle point, where the local curvature is determined by the singular values of the weight matrix, whose distribution follows the Marc̆enko-Pastur law and exhibits rotational symmetry. During training, this rotational symmetry is broken due to hierarchical learning, where different degrees of freedom progressively capture features at multiple levels of abstraction. This leads to a symmetry breaking in the energy landscape, reminiscent of Landau’s theory. This symmetry breaking in the energy landscape is characterized by the singular values and the weight matrix eigenvector matrix. We derive the corresponding free energy in a mean-field approximation. We show that in the limit of infinite size RBM, the reciprocal variables are Gaussian distributed. Our findings indicate that in this regime, there will be some modes for which the diffusion process will not converge to the Boltzmann distribution. To illustrate our results, we trained replicas of RBMs with different hidden layer sizes using the MNIST dataset. Our findings not only bridge the gap between disparate generative frameworks but also shed light on the fundamental processes underpinning learning in deep generative models.

97 MATHEMATICS AND COMPUTING↗

New sterically hindered polyvinylamine-containing membranes for CO 2 capture from flue gas

Amine-containing facilitated transport membranes can have both high permeability and selectivity due to the reversible reaction between CO 2 and amino groups for effective carbon capture from flue gas. In this study, we have developed an improved method for the synthesis of high-molecular-weight sterically hindered polyvinylamine (PVAm) as the new fixed-site carrier in thin-film composite membranes for CO 2 capture. Commercially available PVAm was N-monomethylated into poly-N-methyl-N-vinylamine (PVAm-CH 3 ) using the stepwise reductive amination with a highly polar fluorinated alcohol as the solvent to enhance the equilibrium shift to the formation of the imine intermediate. The method prevented over-alkylation, resulting in the increased yield of the target product. PVAm-CH 3 exhibited excellent CO 2 facilitation with a CO 2 permeability of 445.7 Barrer (1 Barrer = 3.349 x 10 –16 mol m m –2 s –1 Pa –1 ) and a CO 2 /N 2 selectivity of 70.3, which are above the Robeson 2008 upper bound. The PVAm-CH 3 solution retained a sufficiently high viscosity after incorporating the aminoacid salt, 2-(1-piperazinyl)ethylamine sarcosinate (PZEA-Sar), as the mobile carrier for the membrane coating on nanoporous polyethersulfone (PES) substrates without any penetration issues. The resultant thin-film composite PVAm-CH3/PZEA-Sar membrane with a thickness of approximately 170 nm exhibited a superior CO 2 performance of 1071 GPU (1 GPU = 3.349 x 10 –10 mol m –2 s –1 Pa –1 ) and a CO 2 /N 2 selectivity of 183 at 57°C and a feed gas pressure of 111.64 kPa (1.5 psig). This PVAm-CH 3 /PZEA-Sar membrane surpassed the latest redefined 2019 CO 2 /N 2 upper bound and outperformed other polymer-based membranes. Density functional theory calculations also demonstrated that PVAm-CH 3 showed a stronger preference, relative to PVAm, toward the more efficient bicarbonate pathway. Thus, the steric hindrance effect of PVAm-CH 3 enhanced the solubility of CO 2 in the polymer matrix and resulted in the higher CO 2 permeance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Vibrational and rotational transitions in low-energy electron-diatomic-molecule collisions. I - Close-coupling theory in the moving body-fixed frame. II - Hybrid theory and close-coupling theory: An /l subscript z-prime/-conserving close-coupling approximation

A detailed vibrational-rotational (V-R) close-coupling formulation of electron-diatomic-molecule scattering is developed in which the target molecular axis is chosen to be the z-axis and the resulting coupled differential equation is solved in the moving body-fixed frame throughout the entire interaction region. The coupled differential equation and asymptotic boundary conditions in the body-fixed frame are given for each parity, and procedures are outlined for evaluating V-R transition cross sections on the basis of the body-fixed transition and reactance matrix elements. Conditions are discussed for obtaining identical results from the space-fixed and body-fixed formulations in the case where a finite truncated basis set is used. The hybrid theory of Chandra and Temkin (1976) is then reformulated, relevant expressions and formulas for the simultaneous V-R transitions of the hybrid theory are obtained in the same forms as those of the V-R close-coupling theory, and distorted-wave Born-approximation expressions for the cross sections of the hybrid theory are presented. A close-coupling approximation that conserves the internuclear axis component of the incident electronic angular momentum (l subscript z-prime) is derived from the V-R close-coupling formulation in the moving body-fixed frame.

Choi, B. H.↗

Neutron elastic scattering on calcium isotopes from chiral nuclear optical potentials

We formulate microscopic neutron-nucleus optical potentials from many-body perturbation theory based on chiral two- and three-body forces. The neutron self-energy is first calculated in homogeneous matter to second order in perturbation theory, which gives the central real and imaginary terms of the optical potential. Here, the real spin-orbit term is calculated separately from the density matrix expansion using the same chiral interaction as in the self-energy. Finally, the full neutron-nucleus optical potential is derived within the improved local density approximation utilizing mean-field models consistent with the chiral nuclear force employed. We compare the results of the microscopic calculations to phenomenological models and experimental data up to projectile energies of E = 200 MeV. Experimental elastic differential scattering cross sections and vector analyzing powers are generally well reproduced by the chiral optical potential, but we find that total cross sections are overestimated at high energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

The DUNE Far Detector Vertical Drift Technology. Technical Design Report

DUNE is an international experiment dedicated to addressing some of the questions at the forefront of particle physics and astrophysics, including the mystifying preponderance of matter over antimatter in the early universe. The dual-site experiment will employ an intense neutrino beam focused on a near and a far detector as it aims to determine the neutrino mass hierarchy and to make high-precision measurements of the PMNS matrix parameters, including the CP-violating phase. It will also stand ready to observe supernova neutrino bursts, and seeks to observe nucleon decay as a signature of a grand unified theory underlying the standard model. The DUNE far detector implements liquid argon time-projection chamber (LArTPC) technology, and combines the many tens-of-kiloton fiducial mass necessary for rare event searches with the sub-centimeter spatial resolution required to image those events with high precision. The addition of a photon detection system enhances physics capabilities for all DUNE physics drivers and opens prospects for further physics explorations. Given its size, the far detector will be implemented as a set of modules, with LArTPC designs that differ from one another as newer technologies arise. In the vertical drift LArTPC design, a horizontal cathode bisects the detector, creating two stacked drift volumes in which ionization charges drift towards anodes at either the top or bottom. The anodes are composed of perforated PCB layers with conductive strips, enabling reconstruction in 3D. Light-trap-style photon detection modules are placed both on the cryostat's side walls and on the central cathode where they are optically powered. This Technical Design Report describes in detail the technical implementations of each subsystem of this LArTPC that, together with the other far detector modules and the near detector, will enable DUNE to achieve its physics goals.

47 OTHER INSTRUMENTATION↗

Thermofield Theory for Finite-Temperature Electronic Structure

Wave function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the energy landscape at a reasonable computational cost. Analogues of such methods to study thermal properties, though highly desirable, have been lacking because evaluating thermal properties involve a trace over the entire Hilbert space, which is a formidable task. Besides, excited-state theories are generally not as well studied as ground-state ones. In this mini-review, we present an overview of a finite-temperature wave function formalism based on thermofield dynamics to overcome these difficulties. Thermofield dynamics allows us to map the equilibrium thermal density matrix to a pure state, i.e., a single wave function, albeit in an expanded Hilbert space. Ensemble averages become expectation values over this so-called thermal state. Around this thermal state, we have developed a procedure to generalize ground-state wave function theories to finite temperatures. As explicit examples, we highlight formulations of mean-field, configuration interaction, and coupled cluster theories for thermal properties of Fermions in the grand-canonical ensemble. To assess the quality of these approximations, we also show benchmark studies for the one-dimensional Hubbard model, while comparing against exact results. We will see that the thermal methods perform similarly to their ground-state counterparts, while merely adding a prefactor to the asymptotic computational cost. Furthermore, they also inherit all the properties, good or bad, from the ground-state methods, signifying the robustness of our formalism and the scope for future development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Scattering Observables from One- and Two-body Densities: Formalism and Application to $\pmb \gamma $ ${}^3\hbox {He}$ Scattering

We introduce the transition-density formalism, an efficient and general method for calculating the interaction of external probes with light nuclei. One- and two-body transition densities that encode the nuclear structure of the target are evaluated once and stored. They are then convoluted with an interaction kernel to produce amplitudes, and hence observables. Here, by choosing different kernels, the same densities can be used for any reaction in which a probe interacts perturbatively with the target. The method therefore exploits the factorisation between nuclear structure and interaction kernel that occurs in such processes. We study in detail the convergence in the number of partial waves for matrix elements relevant in elastic Compton scattering on 3 He. The results are fully consistent with our previous calculations in Chiral Effective Field Theory. But the new approach is markedly more computationally efficient, which facilitates the inclusion of more partial-wave channels in the calculation. We also discuss the usefulness of the transition-density method for other nuclei and reactions. Calculations of elastic Compton scattering on heavier targets like 4 He are straightforward extensions of this study, since the same interaction kernels are used. And the generality of the formalism means that our 3 He densities can be used to evaluate any 3 He elastic-scattering observable with contributions from one- and two-body operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Optimal D-FACTS Placement in Moving Target Defense Against False Data Injection Attacks

Moving target defense (MTD) is a defense strategy to detect stealthy false data injection (FDI) attacks against the power system state estimation using distributed flexible AC transmission system (D-FACTS) devices. However, existing studies neglect to address a fundamental yet critical issue, i.e., the D-FACTS placement, by assuming that all lines are equipped with D-FACTS devices. Here, to tackle this problem, we first derive analytical necessary conditions and requirements on the D-FACTS placement for a complete MTD. Further, we propose sufficient conditions using a graph theory-based topology analysis to ensure that the MTD under the proposed D-FACTS placement has the maximum rank of its composite matrix, which is indicative of the MTD effectiveness. Based on the analytical conditions, we design D-FACTS placement algorithms by using the minimum number of D-FACTS devices to achieve the maximum MTD effectiveness. A novel MTD-based ACOPF model, in which the reactance of D-FACTS lines is introduced as decision variables, is proposed to find a trade-off between the system loss and the MTD effectiveness. Numerical results on 6-bus, IEEE 14-bus, and IEEE 118-bus systems show the efficacy of MTDs using the proposed D-FACTS placement algorithms in maximizing the composite matrix rank and detecting FDI attacks.

24 POWER TRANSMISSION AND DISTRIBUTION↗

When Do Extended Physics-Informed Neural Networks (XPINNs) Improve Generalization?

Physics-informed neural networks (PINNs) have become a popular choice for solving high-dimensional partial differential equations (PDEs) due to their excellent approximation power and generalization ability. Recently, extended PINNs (XPINNs) based on domain decomposition methods have attracted considerable attention due to their effectiveness in modeling multiscale and multiphysics problems and their parallelization. However, theoretical understanding of their convergence and generalization properties remains unexplored. In this study, we take an initial step towards understanding how and when XPINNs outperform PINNs. Specifically, for general multilayer PINNs and XPINNs, we first provide a prior generalization bound via the complexity of the target functions in the PDE problem and a posterior generalization bound via the posterior matrix norms of the networks after optimization. Moreover, based on our bounds, we analyze the conditions under which XPINNs improve generalization. Concretely, our theory shows that the key building block of XPINN, namely, the domain decomposition, introduces a tradeoff for generalization. On the one hand, XPINNs decompose the complex PDE solution into several simple parts, which decreases the complexity needed to learn each part and boosts generalization. On the other hand, decomposition leads to less training data being available in each subdomain, and hence such a model is typically prone to overfitting and may become less generalizable. Empirically, we choose five PDEs to show when XPINNs perform better than, similar to, or worse than PINNs, hence demonstrating and justifying our new theory.

97 MATHEMATICS AND COMPUTING↗

LHC EFT WG note: SMEFT predictions, event reweighting, and simulation

This note provides a comprehensive overview of tools for predicting observables in the Standard Model effective field theory (SMEFT) at both tree level and one loop using event generators. We evaluate three primary methodologies–event reweighting, separate simulation of squared matrix elements, and full SMEFT process simulation–focusing on their statistical performance, computational efficiency, and potential biases. Each approach is assessed in terms of its accuracy, highlighting trade-offs between precision and resource demands. Practical insights into their applicability for high-energy physics analyses are offered, with particular attention to processes where SMEFT effects are significant. Additionally, we discuss the role of helicity in reweighting strategies and its impact on the quality of predictions. By comparing the methods across various LHC processes, this note provides guidance for selecting the most effective strategy for various SMEFT studies, ensuring robust predictions while optimizing computational resources.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Vibration control of large linear quadratic symmetric systems

Some unique properties on a class of the second order lambda matrices were found and applied to determine a damping matrix of the decoupled subsystem in such a way that the damped system would have preassigned eigenvalues without disturbing the stiffness matrix. The resulting system was realized as a time invariant velocity only feedback control system with desired poles. Another approach using optimal control theory was also applied to the decoupled system in such a way that the mode spillover problem could be eliminated. The procedures were tested successfully by numerical examples.

Jeon, G. J.↗

Development of an unsteady aerodynamics model to improve correlation of computed blade stresses with test data

A reliable rotor aeroelastic analysis operational that correctly predicts the vibration levels for a helicopter is utilized to test various unsteady aerodynamics models with the objective of improving the correlation between test and theory. This analysis called Rotor Aeroelastic Vibration (RAVIB) computer program is based on a frequency domain forced response analysis which utilizes the transfer matrix techniques to model helicopter/rotor dynamic systems of varying degrees of complexity. The results for the AH-1G helicopter rotor were compared with the flight test data during high speed operation and they indicated a reasonably good correlation for the beamwise and chordwise blade bending moments, but for torsional moments the correlation was poor. As a result, a new aerodynamics model based on unstalled synthesized data derived from the large amplitude oscillating airfoil experiments was developed and tested.

Gangwani, S. T.↗

Transition operators in electromagnetic-wave diffraction theory - General theory

A formal theory is developed for the scattering of time-harmonic electromagnetic waves from impenetrable immobile obstacles with given linear, homogeneous, and generally nonlocal boundary conditions of Leontovich (impedance) type for the wave of the obstacle's surface. The theory is modeled on the complete Green's function and the transition (T) operator in time-independent formal scattering theory of nonrelativistic quantum mechanics. An expression for the differential scattering cross section for plane electromagnetic waves is derived in terms of certain matrix elements of the T operator for the obstacle.

Hahne, G. E.↗

Integrated design of structures, controls, and materials

In this talk we shall discuss algorithms and CAD tools for the design and analysis of structures for high performance applications using advanced composite materials. An extensive mathematical theory for optimal structural (e.g., shape) design was developed over the past thirty years. Aspects of this theory have been used in the design of components for hypersonic vehicles and thermal diffusion systems based on homogeneous materials. Enhancement of the design methods to include optimization of the microstructure of the component is a significant innovation which can lead to major enhancements in component performance. Our work is focused on the adaptation of existing theories of optimal structural design (e.g., optimal shape design) to treat the design of structures using advanced composite materials (e.g., fiber reinforced, resin matrix materials). In this talk we shall discuss models and algorithms for the design of simple structures from composite materials, focussing on a problem in thermal management. We shall also discuss methods for the integration of active structural controls into the design process.

Blankenship, G. L.↗

Guidance of Nonlinear Nonminimum-Phase Dynamic Systems

The research work has advanced the inversion-based guidance theory for: systems with non-hyperbolic internal dynamics; systems with parameter jumps; and systems where a redesign of the output trajectory is desired. A technique to achieve output tracking for nonminimum phase linear systems with non-hyperbolic and near non-hyperbolic internal dynamics was developed. This approach integrated stable inversion techniques, that achieve exact-tracking, with approximation techniques, that modify the internal dynamics to achieve desirable performance. Such modification of the internal dynamics was used (a) to remove non-hyperbolicity which is an obstruction to applying stable inversion techniques and (b) to reduce large preactuation times needed to apply stable inversion for near non-hyperbolic cases. The method was applied to an example helicopter hover control problem with near non-hyperbolic internal dynamics for illustrating the trade-off between exact tracking and reduction of preactuation time. Future work will extend these results to guidance of nonlinear non-hyperbolic systems. The exact output tracking problem for systems with parameter jumps was considered. Necessary and sufficient conditions were derived for the elimination of switching-introduced output transient. While previous works had studied this problem by developing a regulator that maintains exact tracking through parameter jumps (switches), such techniques are, however, only applicable to minimum-phase systems. In contrast, our approach is also applicable to nonminimum-phase systems and leads to bounded but possibly non-causal solutions. In addition, for the case when the reference trajectories are generated by an exosystem, we developed an exact-tracking controller which could be written in a feedback form. As in standard regulator theory, we also obtained a linear map from the states of the exosystem to the desired system state, which was defined via a matrix differential equation.

Devasia, Santosh↗

Metal Nanoparticle Aerogel Composites

We have fabricated sol-gels containing gold and silver nanoparticles. Formation of an aerogel produces a blue shift in the surface plasmon resonance as a result of the decrease in the dielectric constant of the matrix upon supercritical extraction of the solvent. However, as a result of chemical interface damping this blue shift does not obey effective medium theories. Annealing the samples in a reducing atmosphere at 400 C eliminates this discrepancy and results in narrowing and further blue shifting of the plasmon resonance. Metal particle aggregation also results in a deviation from the predictions of effective medium theories, but can be controlled through careful handling and by avoiding the use of alcohol. By applying effective medium theories to the heterogeneous interlayer surrounding each metal particle, we extend the technique of immersion spectroscopy to inhomogeneous materials characterized by spatially dependent dielectric constants, such as aerogels. We demonstrate that the shift in the surface plasmon wavelength provides the average fractional composition of each component (air and silica) in this inhomogeneous layer, i.e. the porosity of the aerogel or equivalently, for these materials, the catalytic dispersion. Additionally, the kinetics suggest that collective particle interactions in coagulated metal clusters are perturbed during silica gelation resulting in a change in the aggregate geometry.

Smith, David D.↗

Statistical learning for predicting density–matrix-based electron dynamics

In this study, we consider the problem of learning density-dependent molecular Hamiltonian matrices from time series of electron density matrices, all in the context of Hartree–Fock theory. Prior work developed a solution to this problem for small molecular systems with density and Hamiltonian matrices of size at most 6 × 6. Here, using a battery of techniques, we scale prior methods to larger molecular systems with, for example, 29 × 29 matrices. This includes systems that either have more electrons or are expressed in large basis sets such as 6-311++G**. Scaling the method to larger systems enhances its relevance for realistic applications in chemistry and physics. To achieve this scaling, we apply dimensionality reduction, ridge regression and analytic computation of Hessians. Through the combination of these techniques, we are able to learn Hamiltonians by minimizing an objective function that encodes local propagation error. Importantly, these learned Hamiltonians can then be used to predict electron dynamics for thousands of steps: When we use our learned Hamiltonians to numerically solve the time-dependent Hartree–Fock equation, we obtain predicted dynamics that are in close quantitative agreement with ground truth dynamics. This includes field-off trajectories similar to the training data and field-on trajectories outside of the training data.

59 BASIC BIOLOGICAL SCIENCES↗

An experimental system and procedure of unsteady-state relative permeability test for gas hydrate-bearing sediments

Reliable estimations of the relative permeability of gas and water in hydrate-bearing sediments (HBS) and the dependency of the relative permeability on hydrate saturation are critical to predict the productivity of a hydrate reservoir. Yet, this remains poorly estimated owing to lack of experimental data associated with difficulties in conducting multiphase flow experiments in HBS. Recognizing the experimental challenges, this study intends to develop and validate a new experimental system and procedure of unsteady-state relative permeability test that can generate reliable and reproducible flow measurements in HBS. Furthermore, gas hydrate is considered as a part of solid matrix in the sediment, so one of the challenges is to maintain a constant hydrate saturation, which is achieved in this experimental study using tight pressure-temperature (P-T) control near the hydrate stability boundary. The measured differential pressure across the specimen, methane injection flow rate, and volume of displaced brine are used to calculate the relative permeability by adopting a conventional Buckley-Leverett theory-based interpretation method. Residual brine saturation calculated for the hydrate-bearing specimen is higher than that of hydrate-free specimen, presumably due to decrease in pore size, increase in heterogeneity of solid matrix, and increase in size distribution of solid matrix and pore in the presence of hydrates. Further studies are necessary to represent the results of the unsteady-state flow experiment in HBS with a gas hydrate-dependent relative permeability model.

03 NATURAL GAS↗